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Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems

Catalysis Electronic Structure - Methods Photochemistry, Spectroscopy, Dynamics

Publication Details

  • Authors: S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 261
  • Year: 2017
  • Journal: Chem. Sci.
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Full Citation

S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems, Chem. Sci., 2017, 8, 2741–2750. DOI: 10.1039/C6SC05036K